Mrv1572008131519112D          

 32 34  0  0  0  0            999 V2000
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  29  -1  32  -1
M  END
> <DATABASE_ID>
M2MDB006378

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC([O-])=O)C([O-])=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2

> <INCHI_KEY>
MSTNYGQPCMXVAQ-UHFFFAOYSA-L

> <FORMULA>
C19H21N7O6

> <MOLECULAR_WEIGHT>
443.421

> <EXACT_MASS>
443.156428584

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.75633139377499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.2237752242087367

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.204005738351694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4675958752347134

> <JCHEM_PKA_STRONGEST_BASIC>
2.796095578971363

> <JCHEM_POLAR_SURFACE_AREA>
212.92999999999998

> <JCHEM_REFRACTIVITY>
143.0608

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24261

> <GENERIC_NAME>
tetrahydropteroyl mono-L-glutamate

$$$$